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2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 14 10 16 15 47 2 1 19 11 21 17 56 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -2.3162 -6.0126 -5.9297 -7.4725 -3.6316 -5.719 -4.1651 5.282 -0.4793 7.744 4.8882 3.1421 -0.4931 6.7791 7.3377 5.3321 7.1351 8.7062 5.9146 8.7875 6.2979 3.5238 2.6453 1.2876 0.8561 1.8147 0.3485 -2.6284 -1.1269 -0.2129 -1.2881 -3.5739 0.0098 -3.0135 -2.7754 -1.1131 -3.6034 -4.4032 0.1271 -0.8904 -1.4518 -4.4625 -5.2623 -5.292 -6.1481 -4.4945 6.8028 6.8238 7.2524 4.7344 5.2254 7.881 6.8072 8.3445 9.6783 5.52 9.2046 9.401 7.232 6.4058 2.9455 5.5474 1.5475 -1.9528 -0.6022 -1.838 0.4495 -4.0807 -2.7971 -2.4535 -1.9814 -2.7587 -3.729 -2.9446 -4.4084 -1.559 -0.1634 1.1983 -0.4 -1.1518 -5.9611 4.3329 -1.1228 1.0303 -0.1187 1.2009 1.6044 2.7376 -3.0403 -2.7133 0.2425 -0.3989 -1.993 -1.5728 1.1403 2.5533 1.0052 -0.8159 1.0506 -1.4389 2.323 -2.1162 -0.6962 0.3724 0.0923 -1.2293 -2.2263 1.1941 -2.761 -2.347 1.7492 -1.1385 -1.5553 1.6993 -3.4971 -3.8158 2.8094 -0.6172 -1.3974 1.235 2.7596 3.3147 0.4789 -0.3013 0.6369 -0.1318 1.4822 0.9041 3.0819 3.1582 1.5964 1.4366 -1.5941 -0.4278 1.2879 0.5553 -2.1992 3.1618 2.1684 -2.6769 -1.4024 1.4133 -3.4649 -3.2786 -0.3217 -0.8052 -1.9505 1.2935 -3.7515 -2.9122 -4.4356 -4.569 -3.466 -4.3506 -0.7221 -2.1143 3.2552 0.1853 1.3405 1.7898 3.1555 1.4919 0.7843 2.9808 2.7343 1.7204 -3.4032 -2.9748 -1.96 -1.3457 -1.5025 0.2283 0.0958 0.2276 0.5231 -0.4204 -0.2324 0.0677 1.0243 0.9755 0.316 0.1546 -1.0045 0.2048 0.282 0.3899 0.4166 0.3333 0.4725 -0.4119 -0.5115 -0.6775 1.7124 -0.3258 1.7277 -1.727 0.711 -0.5722 -1.3577 0.7845 -2.0397 1.833 0.683 -1.2791 0.8629 -0.1688 2.0504 -2.3822 -1.4924 0.5796 -1.1406 -0.6366 1.0715 1.2263 1.9986 1.9839 1.0572 1.0038 0.7192 -0.7414 -0.8962 -1.8265 0.2893 -2.1792 0.3591 1.4317 2.497 2.1601 2.6359 -1.7467 -2.6281 -1.8288 0.6297 1.7387 0.6069 -2.215 1.5972 -1.457 -2.1441 -2.2391 -2.8241 2.8098 -0.1073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51D5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 168.7048 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18262236612665697891 10462674 296 17552905635565239550 11135926 11 18344144791637703870 11505856 67 17631179580583862952 12156800 1 16402591777929181509 12728209 76 17385733478263858902 12788726 201 18057870368881904600 13383665 225 18266483021931166812 13726171 33 18042962082743800961 13811026 1 17822006510752715580 13911987 19 18340472384425541775 14394314 77 18342463680970696240 14856354 85 18201718500370963871 15183329 4 18202559592607238910 15274700 242 18263924345717375363 15276724 80 18343023276923657576 15444296 7 18187368765352864589 18608769 82 18271522096352899904 19958102 18 18267019458413322262 20766409 102 18192719062798340340 21814621 53 17241039891100496426 23576562 1 14548726357226618674 350125 39 18341049705529523848 469060 322 16951144858749613877 5265222 85 18263350418160614677 57527358 35 14619644887636141699 6009941 240 17022895723376770015 70634741 139 18409161117427421116 7226269 152 18410851066513956522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.08 21.04 4.2 2.24 36.13 0 -0.53 4.53 3.23 -1.24 -0.6 -5.28 0.79 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1880.164 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 474.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 16 27 17 3 13 5 25 12 22 21 6 31 30 18 28 4 7 26 8 20 29 2 23 19 10 11 14 24 9 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 18 0.27 19 0.37 2 -0.34 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 18 20 rings 6 10 11 14 16 17 19 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 2 0 0 0 0 0 1 1